CID 53249551

2-(3-cyanophenyl)propanoic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC(C1=CC=CC(=C1)C#N)C(=O)O
InChI
InChI=1S/C10H9NO2/c1-7(10(12)13)9-4-2-3-8(5-9)6-11/h2-5,7H,1H3,(H,12,13)
InChIKey
ZDFFEXKTLFPELQ-UHFFFAOYSA-N
Compound name
2-(3-cyanophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

175.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 139.7
[M+Na]+ 198.05254 149.1
[M-H]- 174.05604 142.0
[M+NH4]+ 193.09714 157.2
[M+K]+ 214.02648 146.3
[M+H-H2O]+ 158.06058 127.8
[M+HCOO]- 220.06152 157.8
[M+CH3COO]- 234.07717 191.4
[M+Na-2H]- 196.03799 143.3
[M]+ 175.06277 134.3
[M]- 175.06387 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe